Predicting low density polyethylene-air partition coefficients using theoretical linear solvation energy relationships
Predicting low density polyethylene-air partition coefficients using theoretical linear solvation energy relationships
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使用理论线性溶剂化能关系预测低密度聚乙烯-空气分配系数
DOI：
10.2166/aqua.2018.052
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发表时间：
2018-08
影响因子：
4.3
通讯作者：
Rajendra Prasad Singh
中科院分区：
文献类型：
--
作者：
Tengyi Zhu;Mao Li;Jing Wu;Yajun Wang;Rajendra Prasad Singh
被动式空气采样器已被证明是一种广泛应用于测量大气中疏水有机化合物（hoc）的技术。吸附材料与空气之间的化学分配系数（K PE-a）对于被动取样装置计算化学浓度具有重要意义。建立了用分子描述符预测K - PE-a值的理论线性溶剂化能关系（TLSER）模型。采用TLSER模型，筛选出McGowan体积(V)、化学硬度（η）和偶极矩（DM）作为最相关的变量。模型具有较高的相关系数(R)、留一交叉验证系数（QLOO）和自举系数（q2 BOOT）。据我们所知，这是第一次尝试使用TLSER模型预测ldpe -空气分配系数。统计参数、决定系数(R)和交叉验证系数(Q)分别为0.896 ~ 0.931和0.883 ~ 0.909，表明TLSER模型拟合结果较好，具有较强的稳健性和预测能力。机理解释表明，控制LDPE与空气的分离过程的因素是McGowan体积和分子轨道能。本研究结果为在适用范围内预测hoc的log K PE-a值提供了一个很好的工具，以减少创新的成本和时间。doi: 10.2166/aqua.2018.052 s://iwaponline.com/aqua/article-pdf/67/8/715/518923/jws0670715.pdf朱腾一（通讯作者）李茂吴静扬州大学环境科学与工程学院E-mail: tyzhu@yzu.edu.cn王雅君Rajendra Prasad Singh东南大学土木工程学院，中国南京
Passive air samplers have proven to be a widely used technique in measuring hydrophobic organic compounds (HOCs) in the atmosphere. Chemical partition coefficients between the sorbentmaterial and air (K PE-a ) are significant for calculating chemical concentrations from passive sampling devices. We have established a theoretical linear solvation energy relationship (TLSER) model for predicting K PE-a values by molecular descriptor. With the TLSER model, McGowan volume (V ), chemical hardness (η) and dipole moment (DM) were screened as themost relevant variables. Themodel had a high correlation coefficient (R), leave-one-out cross-validation coefficient (QLOO) and bootstrapping coefficient (Q 2 BOOT). To our knowledge, this is the first attempt to predict the LDPE-air partition coefficient using the TLSER model. Statistical parameters, determination coefficient (R) and cross-validation coefficients (Q) ranged from 0.896 to 0.931 and 0.883 to 0.909, respectively, which indicated that the TLSER model appropriately fitted the results, and also showed robustness and predictive capacity. Mechanism interpretation suggested that the factors governing the partition process for LDPE and air were the McGowan volume andmolecular orbital energies. The results of this study provide a good tool for predicting log K PE-a values of HOCs, within the applicability domains to reduce cost and time for innovation. doi: 10.2166/aqua.2018.052 s://iwaponline.com/aqua/article-pdf/67/8/715/518923/jws0670715.pdf Tengyi Zhu (corresponding author) Mao Li Jing Wu School of Environmental Science and Engineering, Yangzhou University, Yangzhou, China E-mail: tyzhu@yzu.edu.cn Yajun Wang Rajendra Prasad Singh School of Civil Engineering, Southeast University, Nanjing, China
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DOI：
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发表时间：
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期刊：
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